3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid

C18H33NO13 — CID 89312257

IUPAC3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C18H33NO13/c20-8-13(22)17(29)12(21)7-19-18(9-30-4-1-14(23)24,10-31-5-2-15(25)26)11-32-6-3-16(27)28/h12-13,17,19-22,29H,1-11H2,(H,23,24)(H,25,26)(H,27,28)/t12-,13+,17+/m0/s1
InChIKeyHOFDYJXBRRVZSA-OGHNNQOOSA-N
MW471.46 g/mol
LogP-3.14
Rot. Bonds21

About 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid (PubChem CID 89312257) has the molecular formula C18H33NO13 and a molecular weight of 471.46 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid
PubChem CID89312257
Molecular FormulaC18H33NO13
Molecular Weight471.46 g/mol
Exact Mass471.20
IUPAC Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid
SMILESO=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C18H33NO13/c20-8-13(22)17(29)12(21)7-19-18(9-30-4-1-14(23)24,10-31-5-2-15(25)26)11-32-6-3-16(27)28/h12-13,17,19-22,29H,1-11H2,(H,23,24)(H,25,26)(H,27,28)/t12-,13+,17+/m0/s1
InChIKeyHOFDYJXBRRVZSA-OGHNNQOOSA-N
XLogP-3.14
TPSA232.54 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500471.46
LogP ≤ 5-3.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid (CID 89312257) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid?
The InChIKey is HOFDYJXBRRVZSA-OGHNNQOOSA-N. The full InChI is InChI=1S/C18H33NO13/c20-8-13(22)17(29)12(21)7-19-18(9-30-4-1-14(23)24,10-31-5-2-15(25)26)11-32-6-3-16(27)28/h12-13,17,19-22,29H,1-11H2,(H,23,24)(H,25,26)(H,27,28)/t12-,13+,17+/m0/s1.
What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid?
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid has a molecular weight of 471.46 g/mol, XLogP of -3.14, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]propoxy]propanoic acid is sourced from PubChem (CID 89312257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).